
 CHEMBL567736

 81 85  0  0  0  0  0  0  0  0999 V2000
    2.7565    7.7023  -11.9319 C   0  0  0  0  0
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    0.9879    7.3244  -10.8446 H   0  0  0  0  0
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    4.6202    7.1745  -10.0770 H   0  0  0  0  0
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    2.9264    8.3208   -4.9676 H   0  0  0  0  0
    3.9277    8.6846   -2.7812 H   0  0  0  0  0
    5.8831    7.3114   -2.0284 H   0  0  0  0  0
    8.6833    3.4431   -4.0916 H   0  0  0  0  0
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    7.1885    1.7950   -5.1016 H   0  0  0  0  0
    9.8068    1.8170   -6.6973 H   0  0  0  0  0
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    9.2236    0.5863   -3.9552 H   0  0  0  0  0
   10.3581    1.9240   -4.2645 H   0  0  0  0  0
   11.5408    0.3557   -5.8209 H   0  0  0  0  0
    9.8906   -2.6458   -3.4476 H   0  0  0  0  0
    8.7565   -3.1061   -1.0832 H   0  0  0  0  0
    9.7285   -1.4765    0.7504 H   0  0  0  0  0
   10.7863    4.3834   -4.2511 H   0  0  0  0  0
    9.8254    6.0284   -8.8180 H   0  0  0  0  0
    8.1507    4.7318   -7.6546 H   0  0  0  0  0
   13.2862    6.9770   -9.6207 H   0  0  0  0  0
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   12.3848    5.4541   -9.5887 H   0  0  0  0  0
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   14.7545    5.2065   -5.3272 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL567736

>  <PubChem CID>
16656749

>  <Formula>
C31H38N4O6S2

>  <Molecular Weight>
626.787000

>  <IUPAC Name>
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)N1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)C(CCCNS(=O)(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CC(C)N1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)[C@H](CCCNS(=O)(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C31H38N4O6S2/c1-21(2)33-15-17-34(18-16-33)25-9-5-8-23-29(25)31(37)35(30(23)36)24(22-12-13-26(40-3)27(20-22)41-4)10-6-14-32-43(38,39)28-11-7-19-42-28/h5,7-9,11-13,19-21,24,32H,6,10,14-18H2,1-4H3/t24-/m1/s1

>  <InChI Key>
IFBYVMFECJDESG-XMMPIXPASA-N

